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137864-45-0 | L-Valine, N-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, phenylmethyl ester
CAS No: 137864-45-0 Catalog No: AG0013ZV MDL No:
Product Description
Catalog Number:
AG0013ZV
Chemical Name:
L-Valine, N-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, phenylmethyl ester
CAS Number:
137864-45-0
Molecular Formula:
C45H41N5O2
Molecular Weight:
683.8393
IUPAC Name:
benzyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
InChI:
InChI=1S/C45H41N5O2/c1-33(2)42(44(51)52-32-35-17-7-3-8-18-35)46-31-34-27-29-36(30-28-34)40-25-15-16-26-41(40)43-47-48-49-50(43)45(37-19-9-4-10-20-37,38-21-11-5-12-22-38)39-23-13-6-14-24-39/h3-30,33,42,46H,31-32H2,1-2H3
InChI Key:
MGBJPNDAJWSIAT-UHFFFAOYSA-N
SMILES:
CC([C@@H](C(=O)OCc1ccccc1)NCc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
683.326g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
683.856g/mol
Monoisotopic Mass:
683.326g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
81.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
9.8
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